3'-nitroacetophenone

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

Data is from authorative database

Qualifier:

according to guideline

Guideline:

other: Refer below principle

Principles of method if other than guideline:

The Koc of m-nitroacetophenone was determined using an appropriate regression equation.

GLP compliance:

not specified

Type of method:

other: regression equation

Media:

soil

Specific details on test material used for the study:

- EC name: 3'-nitroacetophenone
- Name of test material (as cited in study report): m-nitroacetophenone
- Molecular formula (if other than submission substance): C8H7NO3
- Molecular weight (if other than submission substance): 165.147 g/mol
- Smiles notation (if other than submission substance): c1(cc(ccc1)[N+](=O)[O-])C(C)=O
- InChI: 1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Test temperature:

No data

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

141 dimensionless

Remarks on result:

other: This value indicates that m-nitroacetophenone will display high mobility in soil

Validity criteria fulfilled:

not specified

Conclusions:

From authorative database HSDB,using an appropriate regression equation, the Koc of 3'-nitroacetophenone (i.e m-nitroacetophenone) can be estimated to be 141 (i.e Log Koc=2.149).This value indicates that 3'-nitroacetophenone (i.e m-nitroacetophenone) will display high mobility in soil.

Executive summary:

Authorative database HSDB suggest that based on an experimental log/octanol water partition coefficient of 1.42, a soil adsorption coefficient of 141 (i.e Log Koc=2.149) can be calculated for 3'-nitroacetophenone using an appropriate regression equation. This value indicates that 3'-nitroacetophenone (i.e m-nitroacetophenone) will display high mobility in soil.

Description of key information

Authorative database HSDB suggest that based on an experimental log/octanol water partition coefficient of 1.42, a soil adsorption coefficient of 141 (i.e Log Koc=2.149) can be calculated for 3'-nitroacetophenone using an appropriate regression equation. This value indicates that 3'-nitroacetophenone (i.e m-nitroacetophenone) will display high mobility in soil.

Key value for chemical safety assessment

Koc at 20 °C:

141

Additional information

Four studies including one experimental and remaining three from validated predicted models for adsorption endpoint of the target chemical 3'-nitroacetophenone (CAS no. 121-89-1) were reviewed to summarize as follows:  

 

First study from authorative database i.e HSDB; 2017 suggest that the based on an experimental log/octanol water partition coefficient of 1.42, a soil adsorption coefficient of 141 (i.e Log Koc=2.149) can be calculated for 3'-nitroacetophenone using an appropriate regression equation. This value indicates that 3'-nitroacetophenone (i.e m-nitroacetophenone) will display high mobility in soil.

 

And Soil Adsorption Coefficient i.e Koc value of 3'-nitroacetophenone was estimated using EPI suite  KOCWIN (v2.00) program as Koc 80.52 L/kg(log Koc=1.905) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3'-nitroacetophenone has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

 

Above results supported by predicted database SciFinder, American Chemical Society (ACS); 2017 which indicate the soil adsorption coefficient i.e Koc value of test substance 3'-nitroacetophenone was estimated to be 141 L/Kg i.e Log Koc= 2.149  at pH 1-10 and temperature 25 deg.C.

 

Another predicted result from Chemspider - ACD/PhysChem Suite also support to all results i.e the soil adsorption coefficient i.e Koc value of test substance 3'-nitroacetophenone was estimated to be 157 i.e Log Koc= 2.195 at pH 5.5 7.4 at temp.25 deg.C.This Koc value indicates that the substance 3'-nitroacetophenoneh as low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

All three predicted data give assistance to experimental result and the log KOC value is in range 1.905-2.149 (L/Kg or dimensionless)

Thus based on the above all available adsorption values (log Koc) concluded that target chemical 3'-nitroacetophenone(Cas no. 121-89-1)  is expected to have high to moderate mobility in soil and sediment compartment.

[LogKoc: 2.149]